Materials Data on Cr(FeTe2)2 by Materials Project

doi:10.17188/1728751

Title: Materials Data on Cr(FeTe2)2 by Materials Project

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Abstract

Cr(FeTe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent FeTe6 octahedra, edges with two equivalent CrTe6 octahedra, and edges with six FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Cr–Te bond lengths are 2.77 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six Te2- atoms to form FeTe6 octahedra that share edges with four equivalent CrTe6 octahedra and edges with six FeTe6 octahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, and edges with six FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–Te bond distances ranging from 2.72–2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Cr3+ and three Fe+2.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cr3+more »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1226360

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cr(FeTe2)2; Cr-Fe-Te

OSTI Identifier:: 1728751

DOI:: https://doi.org/10.17188/1728751

Citation Formats


                    The Materials Project. Materials Data on Cr(FeTe2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728751.

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                    The Materials Project. Materials Data on Cr(FeTe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728751

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                    The Materials Project. 2019.  
"Materials Data on Cr(FeTe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728751.  https://www.osti.gov/servlets/purl/1728751. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1728751,

  title        = {Materials Data on Cr(FeTe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr(FeTe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent FeTe6 octahedra, edges with two equivalent CrTe6 octahedra, and edges with six FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Cr–Te bond lengths are 2.77 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six Te2- atoms to form FeTe6 octahedra that share edges with four equivalent CrTe6 octahedra and edges with six FeTe6 octahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, and edges with six FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–Te bond distances ranging from 2.72–2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Cr3+ and three Fe+2.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cr3+ and three Fe+2.50+ atoms to form a mixture of edge and corner-sharing TeCr2Fe3 square pyramids.},

  doi          = {10.17188/1728751},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1728751

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